2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid

C21H24N4O5S2 — CID 21130487

About 2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid

2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 21130487) has the molecular formula C21H24N4O5S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 21130487
• Molecular Formula: C21H24N4O5S2
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.12
• IUPAC Name: 2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1csc(NC(=O)[C@H](CC2CCCCC2)N2C(=O)N[C@@H](Cc3cccs3)C2=O)n1
• InChI: InChI=1S/C21H24N4O5S2/c26-17(24-20-22-15(11-32-20)19(28)29)16(9-12-5-2-1-3-6-12)25-18(27)14(23-21(25)30)10-13-7-4-8-31-13/h4,7-8,11-12,14,16H,1-3,5-6,9-10H2,(H,23,30)(H,28,29)(H,22,24,26)/t14-,16-/m0/s1
• InChIKey: XRUPVRSTBFFZNL-HOCLYGCPSA-N
• XLogP: 3.34
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid (CID 21130487) is 2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(NC(=O)[C@H](CC2CCCCC2)N2C(=O)N[C@@H](Cc3cccs3)C2=O)n1.

What is the InChIKey of 2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid?

The InChIKey is XRUPVRSTBFFZNL-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H24N4O5S2/c26-17(24-20-22-15(11-32-20)19(28)29)16(9-12-5-2-1-3-6-12)25-18(27)14(23-21(25)30)10-13-7-4-8-31-13/h4,7-8,11-12,14,16H,1-3,5-6,9-10H2,(H,23,30)(H,28,29)(H,22,24,26)/t14-,16-/m0/s1.

What are the key properties of 2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid?

2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-cyclohexyl-2-[(4S)-2,5-dioxo-4-(thiophen-2-ylmethyl)imidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 21130487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).